The atomic and electronic structure of defects in 1,1-diamino-2,2- dinitroethylene

M. M. Kuklja, Sergey Rashkeev, F. J. Zerilli

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Citations (Scopus)

Abstract

The atomic and electronic structure of defects in the molecular crystal 1,1-diamino-2,2-dinitroethylene (FOX-7) is studied by means of both first-principles Hartree-Fock and density-functional theory methods. The decomposition energy of the material in the solid phase in the presence of defects is calculated using the nudged elastic band approach and compared with results obtained by other methods. The correlation between the presence of defects and changes in electronic structure as well as lowering of the decomposition barrier is investigated. We demonstrate how the strain introduced by some types of defects may narrow the band gap and lower the decomposition barrier of the material in the solid phase. The appearance of additional defect-related electronic states in the band gap is consistent with our previous results for dislocation modeling in other high explosive solids and with the experimentally observed pre-explosion conductivity and luminescence in some energetic materials.

Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages535-538
Number of pages4
Volume845 I
DOIs
Publication statusPublished - 1 Dec 2006
Externally publishedYes
EventSHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter - Baltimore, MD, United States
Duration: 31 Jul 20055 Aug 2005

Other

OtherSHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter
CountryUnited States
CityBaltimore, MD
Period31/7/055/8/05

Fingerprint

atomic structure
electronic structure
defects
decomposition
solid phases
explosions
luminescence
density functional theory
conductivity
electronics
crystals
energy

Keywords

  • Ab initio calculations
  • Decomposition barrier
  • Defects
  • Electronic structure
  • Strain
  • Stress

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Kuklja, M. M., Rashkeev, S., & Zerilli, F. J. (2006). The atomic and electronic structure of defects in 1,1-diamino-2,2- dinitroethylene. In AIP Conference Proceedings (Vol. 845 I, pp. 535-538) https://doi.org/10.1063/1.2263378

The atomic and electronic structure of defects in 1,1-diamino-2,2- dinitroethylene. / Kuklja, M. M.; Rashkeev, Sergey; Zerilli, F. J.

AIP Conference Proceedings. Vol. 845 I 2006. p. 535-538.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Kuklja, MM, Rashkeev, S & Zerilli, FJ 2006, The atomic and electronic structure of defects in 1,1-diamino-2,2- dinitroethylene. in AIP Conference Proceedings. vol. 845 I, pp. 535-538, SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, Baltimore, MD, United States, 31/7/05. https://doi.org/10.1063/1.2263378
Kuklja MM, Rashkeev S, Zerilli FJ. The atomic and electronic structure of defects in 1,1-diamino-2,2- dinitroethylene. In AIP Conference Proceedings. Vol. 845 I. 2006. p. 535-538 https://doi.org/10.1063/1.2263378
Kuklja, M. M. ; Rashkeev, Sergey ; Zerilli, F. J. / The atomic and electronic structure of defects in 1,1-diamino-2,2- dinitroethylene. AIP Conference Proceedings. Vol. 845 I 2006. pp. 535-538
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